...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties
【24h】

Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

机译：优化自旋-自旋耦合常数和相关特性的关联函数的增强函数

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A new hierarchy of augmented basis sets optimized for the calculation of molecular properties such as indirect spin-spin coupling constants is presented. Based on the Dunning hierarchy of cc-pVXZ (X=D, T, Q, and 5) basis sets augmentation functions with tight exponents have been optimized for coupled-cluster calculations of indirect spin-spin coupling constants. The optimal exponents for these tight functions have been obtained by optimizing the sum of the absolute values of all contributions to the coupling constant. On the basis of a series of test cases (CO, HF, N-2, F-2, H2O, NH3, and CH4) we propose a set of tight s, p, and d functions to be added to the uncontracted Dunning basis sets, and, subsequently, to recontract. The resulting ccJ-pVXZ (X=D, T, Q, and 5) basis sets demonstrate excellent cost efficiency in benchmark calculations. These new basis sets should generally be applicable for the calculation of spin-spin coupling constants and other properties that have a strong dependence on powers of 1/r or even contain a delta distribution for correlated ab initio methods. (C) 2008 American Institute of Physics.
机译：提出了一种新的增强的基础集层次结构，该层次结构优化了分子性质的计算，例如间接自旋-自旋耦合常数。基于cc-pVXZ的Dunning层次结构（X = D，T，Q和5），具有紧指数的扩充函数已针对间接自旋-自旋耦合常数的耦合群集计算进行了优化。通过优化所有对耦合常数的贡献的绝对值之和，可以得到这些紧函数的最佳指数。根据一系列测试用例（CO，HF，N-2，F-2，H2O，NH3和CH4），我们建议将一组紧密的s，p和d函数添加到未签约的Dunning基础上设定，然后再收缩。所得的ccJ-pVXZ（X = D，T，Q和5）基础集在基准计算中显示出出色的成本效率。这些新的基础集通常应适用于自旋-自旋耦合常数和其他特性的计算，这些特性对1 / r的幂有很强的依赖性，甚至对于相关的从头算方法都包含增量分布。 （C）2008美国物理研究所。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号